REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h16_1_A DATA FIRST_RESID 163 DATA SEQUENCE APPHDIFISH AWEDKADFVE ALAHTLRAAG AEVWYDDFSL RPGDSLRRSI DATA SEQUENCE DKGLGSSRFG IVVLSTHFFK KEWPQKELDG LFQLESSGRS RILPIWHKVS DATA SEQUENCE KDEVASFSPT MADKLAFNTS TKSVDEIVAD LMAIIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 163 A HA 0.000 nan 4.320 nan 0.000 0.244 163 A C 0.000 177.554 177.584 -0.050 0.000 1.274 163 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 163 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 164 P HA 0.366 nan 4.420 nan 0.000 0.275 164 P C -2.031 175.191 177.300 -0.131 0.000 1.227 164 P CA -0.820 62.241 63.100 -0.065 0.000 0.781 164 P CB 0.725 32.417 31.700 -0.013 0.000 0.906 165 P HA -0.055 nan 4.420 nan 0.000 0.233 165 P C -0.061 176.849 177.300 -0.649 0.000 1.167 165 P CA 1.114 63.933 63.100 -0.467 0.000 0.770 165 P CB 0.291 31.621 31.700 -0.616 0.000 0.837 166 H N -0.343 118.628 119.070 -0.165 0.000 2.600 166 H HA 0.198 4.467 4.556 -0.479 0.000 0.357 166 H C 0.511 175.875 175.328 0.061 0.000 1.106 166 H CA -0.600 55.371 56.048 -0.129 0.000 1.193 166 H CB 2.130 31.671 29.762 -0.367 0.000 1.594 166 H HN -0.144 nan 8.280 nan 0.000 0.526 167 D N 1.918 122.457 120.400 0.232 0.000 2.137 167 D HA 0.087 4.452 4.640 -0.458 0.000 0.202 167 D C 0.448 176.941 176.300 0.323 0.000 0.970 167 D CA 1.258 55.405 54.000 0.244 0.000 0.837 167 D CB 1.115 42.022 40.800 0.178 0.000 0.981 167 D HN 0.414 nan 8.370 nan 0.000 0.475 168 I N -0.213 120.547 120.570 0.315 0.000 2.752 168 I HA 0.226 4.121 4.170 -0.458 0.000 0.295 168 I C -1.267 175.051 176.117 0.334 0.000 1.219 168 I CA -1.139 60.308 61.300 0.244 0.000 1.030 168 I CB 2.512 40.552 38.000 0.067 0.000 1.259 168 I HN -0.237 nan 8.210 nan 0.000 0.423 169 F N 4.569 124.533 119.950 0.022 0.000 2.532 169 F HA 0.799 5.014 4.527 -0.521 0.000 0.321 169 F C -1.147 174.420 175.800 -0.388 0.000 1.089 169 F CA -1.037 56.724 58.000 -0.397 0.000 0.926 169 F CB 1.033 39.358 39.000 -1.124 0.000 1.168 169 F HN 0.117 nan 8.300 nan 0.000 0.459 170 I N 3.188 123.612 120.570 -0.243 0.000 2.371 170 I HA 0.218 4.113 4.170 -0.458 0.000 0.282 170 I C 0.012 176.208 176.117 0.132 0.000 1.031 170 I CA -0.636 60.573 61.300 -0.152 0.000 1.180 170 I CB 1.331 39.253 38.000 -0.131 0.000 1.336 170 I HN 0.773 nan 8.210 nan 0.000 0.467 171 S N 7.516 123.234 115.700 0.029 0.000 2.499 171 S HA 0.346 4.541 4.470 -0.458 0.000 0.275 171 S C -0.490 174.257 174.600 0.246 0.000 1.257 171 S CA -0.216 58.095 58.200 0.184 0.000 1.050 171 S CB -0.036 63.236 63.200 0.122 0.000 0.937 171 S HN 0.739 nan 8.310 nan 0.000 0.490 172 H N 1.037 120.235 119.070 0.214 0.000 3.042 172 H HA 0.611 4.890 4.556 -0.462 0.000 0.346 172 H C -0.722 174.802 175.328 0.327 0.000 1.294 172 H CA -0.856 55.341 56.048 0.248 0.000 1.141 172 H CB 0.802 30.664 29.762 0.168 0.000 1.872 172 H HN 0.651 nan 8.280 nan 0.000 0.541 173 A N 1.641 124.680 122.820 0.365 0.000 2.386 173 A HA 0.142 4.187 4.320 -0.458 0.000 0.248 173 A C 1.384 179.088 177.584 0.201 0.000 1.082 173 A CA -0.217 51.977 52.037 0.262 0.000 0.789 173 A CB -0.142 18.992 19.000 0.222 0.000 1.025 173 A HN 0.898 nan 8.150 nan 0.000 0.490 174 W N 1.154 122.521 121.300 0.112 0.000 2.374 174 W HA -0.155 4.228 4.660 -0.461 0.000 0.288 174 W C 0.568 177.158 176.519 0.118 0.000 1.218 174 W CA 1.461 58.876 57.345 0.117 0.000 1.245 174 W CB -0.854 28.644 29.460 0.063 0.000 1.126 174 W HN 0.802 nan 8.180 nan 0.000 0.545 175 E N 0.874 120.505 120.200 -0.948 0.000 2.265 175 E HA -0.159 3.916 4.350 -0.458 0.000 0.196 175 E C 1.472 177.784 176.600 -0.480 0.000 0.996 175 E CA 1.693 57.453 56.400 -1.067 0.000 0.832 175 E CB -0.426 28.381 29.700 -1.489 0.000 0.756 175 E HN 0.269 nan 8.360 nan 0.000 0.491 176 D N -0.204 120.095 120.400 -0.168 0.000 2.339 176 D HA -0.026 4.339 4.640 -0.458 0.000 0.217 176 D C 1.446 177.790 176.300 0.073 0.000 1.050 176 D CA 0.189 54.200 54.000 0.018 0.000 0.856 176 D CB 0.215 41.106 40.800 0.151 0.000 0.922 176 D HN 0.115 nan 8.370 nan 0.000 0.518 177 K N 1.386 121.875 120.400 0.148 0.000 2.026 177 K HA -0.106 3.939 4.320 -0.458 0.000 0.208 177 K C 2.020 178.642 176.600 0.038 0.000 1.048 177 K CA 1.219 57.564 56.287 0.098 0.000 0.929 177 K CB 0.111 32.818 32.500 0.345 0.000 0.713 177 K HN -0.033 nan 8.250 nan 0.000 0.439 178 A N 1.626 124.491 122.820 0.075 0.000 1.873 178 A HA -0.159 3.886 4.320 -0.458 0.000 0.215 178 A C 1.358 178.963 177.584 0.036 0.000 1.186 178 A CA 1.993 54.069 52.037 0.064 0.000 0.616 178 A CB -0.487 18.563 19.000 0.083 0.000 0.823 178 A HN 0.682 nan 8.150 nan 0.000 0.442 179 D N -3.926 116.503 120.400 0.048 0.000 2.388 179 D HA 0.325 4.690 4.640 -0.458 0.000 0.221 179 D C 0.308 176.696 176.300 0.146 0.000 1.133 179 D CA -0.079 53.970 54.000 0.081 0.000 0.831 179 D CB 0.247 41.106 40.800 0.098 0.000 0.962 179 D HN 0.346 nan 8.370 nan 0.000 0.502 180 F N -0.834 119.036 119.950 -0.133 0.000 1.746 180 F HA 0.124 4.375 4.527 -0.460 0.000 0.248 180 F C 1.291 176.896 175.800 -0.325 0.000 1.206 180 F CA 0.087 57.947 58.000 -0.234 0.000 1.313 180 F CB -0.095 38.688 39.000 -0.363 0.000 1.848 180 F HN -0.164 nan 8.300 nan 0.000 0.333 181 V N 1.535 121.132 119.914 -0.529 0.000 2.287 181 V HA -0.286 3.559 4.120 -0.458 0.000 0.248 181 V C 2.167 177.737 176.094 -0.872 0.000 1.053 181 V CA 2.617 64.443 62.300 -0.790 0.000 1.027 181 V CB -0.722 30.604 31.823 -0.828 0.000 0.646 181 V HN 0.430 nan 8.190 nan 0.000 0.447 182 E N -0.208 119.612 120.200 -0.633 0.000 2.097 182 E HA -0.261 3.814 4.350 -0.458 0.000 0.196 182 E C 2.292 178.435 176.600 -0.760 0.000 1.000 182 E CA 1.458 57.460 56.400 -0.664 0.000 0.804 182 E CB -0.281 29.267 29.700 -0.254 0.000 0.740 182 E HN 0.616 nan 8.360 nan 0.000 0.454 183 A N 0.772 123.292 122.820 -0.500 0.000 1.873 183 A HA -0.157 3.888 4.320 -0.458 0.000 0.215 183 A C 2.103 179.414 177.584 -0.455 0.000 1.186 183 A CA 1.085 52.910 52.037 -0.353 0.000 0.616 183 A CB -0.549 18.303 19.000 -0.246 0.000 0.823 183 A HN 0.291 nan 8.150 nan 0.000 0.442 184 L N -0.057 120.732 121.223 -0.723 0.000 2.046 184 L HA -0.060 4.006 4.340 -0.458 0.000 0.208 184 L C 2.568 179.141 176.870 -0.495 0.000 1.077 184 L CA 2.289 56.724 54.840 -0.674 0.000 0.747 184 L CB -0.916 40.566 42.059 -0.962 0.000 0.896 184 L HN 0.331 nan 8.230 nan 0.000 0.432 185 A N -1.224 121.229 122.820 -0.611 0.000 1.902 185 A HA -0.248 3.797 4.320 -0.458 0.000 0.217 185 A C 2.152 179.605 177.584 -0.220 0.000 1.181 185 A CA 1.882 53.633 52.037 -0.477 0.000 0.623 185 A CB -1.123 17.392 19.000 -0.809 0.000 0.818 185 A HN 0.733 nan 8.150 nan 0.000 0.443 186 H N -1.208 117.744 119.070 -0.197 0.000 2.357 186 H HA -0.076 4.205 4.556 -0.458 0.000 0.301 186 H C 2.282 177.548 175.328 -0.103 0.000 1.082 186 H CA 1.378 57.363 56.048 -0.104 0.000 1.342 186 H CB -0.018 29.692 29.762 -0.088 0.000 1.389 186 H HN 0.450 nan 8.280 nan 0.000 0.511 187 T N 0.832 115.370 114.554 -0.028 0.000 2.821 187 T HA -0.107 3.968 4.350 -0.458 0.000 0.267 187 T C 2.123 176.781 174.700 -0.070 0.000 1.046 187 T CA 0.772 62.835 62.100 -0.061 0.000 1.139 187 T CB -0.163 68.637 68.868 -0.113 0.000 0.871 187 T HN 0.195 nan 8.240 nan 0.000 0.454 188 L N 0.255 121.418 121.223 -0.100 0.000 2.027 188 L HA -0.040 4.025 4.340 -0.458 0.000 0.206 188 L C 2.895 179.748 176.870 -0.029 0.000 1.074 188 L CA 1.358 56.147 54.840 -0.085 0.000 0.745 188 L CB -0.341 41.650 42.059 -0.113 0.000 0.898 188 L HN 0.123 nan 8.230 nan 0.000 0.433 189 R N -0.345 120.158 120.500 0.006 0.000 2.105 189 R HA -0.154 3.911 4.340 -0.458 0.000 0.239 189 R C 2.245 178.559 176.300 0.023 0.000 1.135 189 R CA 1.323 57.447 56.100 0.041 0.000 0.967 189 R CB -0.411 29.943 30.300 0.090 0.000 0.861 189 R HN 0.360 nan 8.270 nan 0.000 0.442 190 A N 0.564 123.391 122.820 0.011 0.000 2.066 190 A HA 0.062 4.107 4.320 -0.458 0.000 0.218 190 A C 2.083 179.661 177.584 -0.009 0.000 1.157 190 A CA 1.231 53.268 52.037 -0.000 0.000 0.670 190 A CB -0.164 18.832 19.000 -0.007 0.000 0.804 190 A HN 0.359 nan 8.150 nan 0.000 0.453 191 A N -1.971 120.839 122.820 -0.017 0.000 2.208 191 A HA 0.425 4.470 4.320 -0.458 0.000 0.209 191 A C 1.694 179.269 177.584 -0.014 0.000 1.161 191 A CA 1.305 53.328 52.037 -0.023 0.000 0.782 191 A CB -0.489 18.487 19.000 -0.040 0.000 0.816 191 A HN 1.675 nan 8.150 nan 0.000 0.477 192 G N -2.455 106.344 108.800 -0.003 0.000 2.211 192 G HA2 0.189 3.874 3.960 -0.458 0.000 0.201 192 G HA3 0.189 3.874 3.960 -0.458 0.000 0.201 192 G C 0.359 175.268 174.900 0.015 0.000 0.997 192 G CA 0.032 45.136 45.100 0.006 0.000 0.652 192 G HN 1.425 nan 8.290 nan 0.000 0.500 193 A N 0.291 123.119 122.820 0.013 0.000 2.340 193 A HA 0.653 4.698 4.320 -0.458 0.000 0.268 193 A C 0.323 177.944 177.584 0.062 0.000 1.100 193 A CA -0.096 51.960 52.037 0.032 0.000 0.803 193 A CB 0.729 19.735 19.000 0.011 0.000 1.043 193 A HN 0.197 nan 8.150 nan 0.000 0.488 194 E N 1.331 121.584 120.200 0.089 0.000 2.200 194 E HA 0.494 4.569 4.350 -0.458 0.000 0.283 194 E C -1.342 175.371 176.600 0.189 0.000 1.015 194 E CA -0.014 56.461 56.400 0.124 0.000 0.819 194 E CB 1.202 30.962 29.700 0.099 0.000 1.081 194 E HN 0.342 nan 8.360 nan 0.000 0.397 195 V N 5.957 126.008 119.914 0.228 0.000 2.760 195 V HA 0.485 4.330 4.120 -0.458 0.000 0.309 195 V C -0.846 175.513 176.094 0.442 0.000 1.077 195 V CA -0.937 61.544 62.300 0.302 0.000 0.910 195 V CB 1.827 33.761 31.823 0.186 0.000 1.008 195 V HN 0.588 nan 8.190 nan 0.000 0.424 196 W N 5.168 126.552 121.300 0.140 0.000 2.936 196 W HA 0.738 5.098 4.660 -0.499 0.000 0.338 196 W C -0.999 175.736 176.519 0.361 0.000 1.121 196 W CA -1.844 55.590 57.345 0.148 0.000 1.209 196 W CB 0.799 30.176 29.460 -0.137 0.000 1.420 196 W HN 0.754 nan 8.180 nan 0.000 0.516 197 Y N -1.144 119.326 120.300 0.283 0.000 2.786 197 Y HA 0.150 4.421 4.550 -0.465 0.000 0.307 197 Y C 1.303 177.403 175.900 0.334 0.000 0.927 197 Y CA 0.053 58.346 58.100 0.320 0.000 1.089 197 Y CB -0.654 37.901 38.460 0.158 0.000 1.441 197 Y HN 0.356 nan 8.280 nan 0.000 0.584 198 D N 1.579 121.708 120.400 -0.453 0.000 2.133 198 D HA -0.196 4.169 4.640 -0.458 0.000 0.195 198 D C 1.001 177.211 176.300 -0.149 0.000 0.997 198 D CA 2.296 56.103 54.000 -0.321 0.000 0.840 198 D CB -0.034 40.595 40.800 -0.284 0.000 0.947 198 D HN 0.416 nan 8.370 nan 0.000 0.452 199 D N -1.265 118.970 120.400 -0.274 0.000 2.325 199 D HA 0.018 4.383 4.640 -0.458 0.000 0.234 199 D C 0.091 175.957 176.300 -0.723 0.000 1.122 199 D CA 0.093 53.799 54.000 -0.490 0.000 0.850 199 D CB -0.074 40.347 40.800 -0.631 0.000 0.921 199 D HN 0.344 nan 8.370 nan 0.000 0.513 200 F N 0.130 119.989 119.950 -0.151 0.000 2.668 200 F HA 0.186 4.450 4.527 -0.438 0.000 0.301 200 F C 0.780 176.411 175.800 -0.281 0.000 1.106 200 F CA -0.334 57.572 58.000 -0.157 0.000 1.289 200 F CB 0.403 39.358 39.000 -0.074 0.000 1.006 200 F HN -0.344 nan 8.300 nan 0.000 0.535 201 S N 2.204 117.812 115.700 -0.154 0.000 2.474 201 S HA 0.415 4.610 4.470 -0.458 0.000 0.276 201 S C 0.003 174.583 174.600 -0.034 0.000 1.227 201 S CA -0.370 57.675 58.200 -0.259 0.000 1.050 201 S CB 0.321 63.560 63.200 0.066 0.000 0.939 201 S HN 0.132 nan 8.310 nan 0.000 0.490 202 L N 4.840 126.090 121.223 0.045 0.000 2.276 202 L HA 0.500 4.565 4.340 -0.458 0.000 0.286 202 L C 0.729 177.794 176.870 0.325 0.000 1.061 202 L CA -0.281 54.692 54.840 0.222 0.000 0.807 202 L CB 0.571 42.849 42.059 0.366 0.000 1.177 202 L HN 0.452 nan 8.230 nan 0.000 0.429 203 R N 2.933 123.574 120.500 0.234 0.000 2.892 203 R HA 0.503 4.568 4.340 -0.458 0.000 0.265 203 R C -2.542 173.808 176.300 0.083 0.000 1.025 203 R CA -2.082 54.136 56.100 0.196 0.000 0.982 203 R CB 1.476 31.753 30.300 -0.037 0.000 1.185 203 R HN 0.274 nan 8.270 nan 0.000 0.484 204 P HA 0.004 nan 4.420 nan 0.000 0.264 204 P C 0.364 177.629 177.300 -0.058 0.000 1.193 204 P CA 1.099 64.156 63.100 -0.071 0.000 0.763 204 P CB 0.615 32.290 31.700 -0.042 0.000 0.810 205 G N 2.408 111.164 108.800 -0.073 0.000 2.339 205 G HA2 -0.165 3.520 3.960 -0.458 0.000 0.209 205 G HA3 -0.165 3.520 3.960 -0.458 0.000 0.209 205 G C -0.037 174.879 174.900 0.025 0.000 1.015 205 G CA -0.434 44.648 45.100 -0.030 0.000 0.635 205 G HN 0.495 nan 8.290 nan 0.000 0.499 206 D N 0.975 121.421 120.400 0.076 0.000 2.378 206 D HA 0.442 4.807 4.640 -0.458 0.000 0.238 206 D C 0.426 176.868 176.300 0.236 0.000 1.180 206 D CA 0.830 54.911 54.000 0.136 0.000 0.895 206 D CB 1.361 42.263 40.800 0.171 0.000 1.192 206 D HN 0.218 nan 8.370 nan 0.000 0.438 207 S N 0.766 116.549 115.700 0.139 0.000 2.438 207 S HA 0.144 4.339 4.470 -0.458 0.000 0.293 207 S C 0.899 175.520 174.600 0.037 0.000 1.141 207 S CA -0.808 57.464 58.200 0.120 0.000 1.080 207 S CB 0.526 63.752 63.200 0.043 0.000 0.978 207 S HN 0.386 nan 8.310 nan 0.000 0.479 208 L N 5.918 127.115 121.223 -0.045 0.000 2.027 208 L HA 0.183 4.248 4.340 -0.458 0.000 0.206 208 L C 2.401 179.150 176.870 -0.202 0.000 1.074 208 L CA 1.825 56.428 54.840 -0.394 0.000 0.745 208 L CB -0.678 40.865 42.059 -0.861 0.000 0.898 208 L HN 0.710 nan 8.230 nan 0.000 0.433 209 R N 0.200 120.632 120.500 -0.112 0.000 2.081 209 R HA -0.173 3.892 4.340 -0.458 0.000 0.235 209 R C 2.512 178.776 176.300 -0.059 0.000 1.131 209 R CA 1.978 58.032 56.100 -0.076 0.000 0.960 209 R CB -0.701 29.574 30.300 -0.041 0.000 0.856 209 R HN 0.472 nan 8.270 nan 0.000 0.436 210 R N -0.467 120.005 120.500 -0.047 0.000 2.096 210 R HA -0.072 3.993 4.340 -0.458 0.000 0.235 210 R C 2.202 178.463 176.300 -0.064 0.000 1.127 210 R CA 1.760 57.833 56.100 -0.045 0.000 0.968 210 R CB -0.437 29.843 30.300 -0.034 0.000 0.861 210 R HN 0.314 nan 8.270 nan 0.000 0.440 211 S N 0.032 115.690 115.700 -0.070 0.000 2.371 211 S HA -0.029 4.166 4.470 -0.458 0.000 0.224 211 S C 1.909 176.484 174.600 -0.041 0.000 1.029 211 S CA 0.812 58.974 58.200 -0.063 0.000 0.978 211 S CB -0.077 63.103 63.200 -0.034 0.000 0.833 211 S HN 0.291 nan 8.310 nan 0.000 0.466 212 I N 2.464 123.005 120.570 -0.047 0.000 2.286 212 I HA -0.114 3.781 4.170 -0.458 0.000 0.248 212 I C 1.999 178.051 176.117 -0.109 0.000 1.115 212 I CA 1.322 62.600 61.300 -0.035 0.000 1.392 212 I CB -1.514 36.479 38.000 -0.012 0.000 1.065 212 I HN 0.311 nan 8.210 nan 0.000 0.418 213 D N 0.711 121.066 120.400 -0.076 0.000 2.117 213 D HA -0.204 4.161 4.640 -0.458 0.000 0.197 213 D C 2.175 178.434 176.300 -0.068 0.000 0.987 213 D CA 1.059 55.024 54.000 -0.058 0.000 0.829 213 D CB -0.134 40.644 40.800 -0.037 0.000 0.961 213 D HN 0.340 nan 8.370 nan 0.000 0.460 214 K N 0.564 120.916 120.400 -0.080 0.000 2.211 214 K HA -0.079 3.966 4.320 -0.458 0.000 0.203 214 K C 1.970 178.551 176.600 -0.031 0.000 1.050 214 K CA 1.322 57.588 56.287 -0.035 0.000 0.945 214 K CB -0.135 32.316 32.500 -0.081 0.000 0.732 214 K HN 0.094 nan 8.250 nan 0.000 0.451 215 G N 1.250 109.834 108.800 -0.361 0.000 2.404 215 G HA2 -0.171 3.514 3.960 -0.458 0.000 0.214 215 G HA3 -0.171 3.514 3.960 -0.458 0.000 0.214 215 G C 1.403 176.036 174.900 -0.445 0.000 1.189 215 G CA 0.431 44.865 45.100 -1.110 0.000 0.789 215 G HN 0.214 nan 8.290 nan 0.000 0.533 216 L N 1.291 122.407 121.223 -0.179 0.000 2.362 216 L HA 0.103 4.168 4.340 -0.458 0.000 0.219 216 L C 2.981 179.899 176.870 0.080 0.000 1.134 216 L CA 0.479 55.386 54.840 0.110 0.000 0.807 216 L CB -0.329 41.793 42.059 0.104 0.000 0.927 216 L HN 0.303 nan 8.230 nan 0.000 0.447 217 G N -0.455 108.378 108.800 0.055 0.000 2.470 217 G HA2 -0.219 3.466 3.960 -0.458 0.000 0.220 217 G HA3 -0.219 3.466 3.960 -0.458 0.000 0.220 217 G C 1.131 176.095 174.900 0.106 0.000 1.121 217 G CA 1.076 46.219 45.100 0.072 0.000 0.766 217 G HN 0.515 nan 8.290 nan 0.000 0.553 218 S N -1.649 114.162 115.700 0.186 0.000 3.078 218 S HA 0.498 4.693 4.470 -0.458 0.000 0.248 218 S C -0.176 174.557 174.600 0.221 0.000 0.857 218 S CA -0.319 57.974 58.200 0.154 0.000 1.139 218 S CB 0.423 63.692 63.200 0.116 0.000 1.186 218 S HN 0.069 nan 8.310 nan 0.000 0.567 219 S N 0.806 116.679 115.700 0.288 0.000 2.548 219 S HA 0.526 4.721 4.470 -0.458 0.000 0.286 219 S C 0.571 175.298 174.600 0.211 0.000 1.098 219 S CA -1.077 57.347 58.200 0.374 0.000 0.930 219 S CB 1.979 65.613 63.200 0.724 0.000 1.070 219 S HN 0.318 nan 8.310 nan 0.000 0.480 220 R N 0.139 120.728 120.500 0.147 0.000 2.093 220 R HA 0.180 4.246 4.340 -0.458 0.000 0.224 220 R C -0.433 175.641 176.300 -0.376 0.000 1.101 220 R CA 1.273 57.306 56.100 -0.113 0.000 0.979 220 R CB 0.063 30.332 30.300 -0.051 0.000 0.877 220 R HN 0.501 nan 8.270 nan 0.000 0.441 221 F N -1.661 118.357 119.950 0.114 0.000 2.706 221 F HA 0.607 5.196 4.527 0.104 0.000 0.328 221 F C 0.265 175.990 175.800 -0.124 0.000 1.123 221 F CA -1.092 56.922 58.000 0.023 0.000 0.978 221 F CB 1.851 40.842 39.000 -0.014 0.000 1.404 221 F HN -0.144 nan 8.300 nan 0.000 0.497 222 G N 0.594 109.321 108.800 -0.121 0.000 2.706 222 G HA2 0.708 4.393 3.960 -0.458 0.000 0.297 222 G HA3 0.708 4.393 3.960 -0.458 0.000 0.297 222 G C -2.016 172.564 174.900 -0.533 0.000 1.403 222 G CA -0.589 43.968 45.100 -0.906 0.000 0.954 222 G HN 0.521 nan 8.290 nan 0.000 0.500 223 I N 1.091 121.295 120.570 -0.609 0.000 2.465 223 I HA 0.431 4.326 4.170 -0.458 0.000 0.291 223 I C -0.542 175.399 176.117 -0.294 0.000 1.014 223 I CA -1.134 59.983 61.300 -0.306 0.000 1.093 223 I CB 2.413 40.276 38.000 -0.228 0.000 1.267 223 I HN 0.116 nan 8.210 nan 0.000 0.431 224 V N 6.661 126.456 119.914 -0.199 0.000 2.409 224 V HA 0.275 4.120 4.120 -0.458 0.000 0.291 224 V C 0.038 175.968 176.094 -0.275 0.000 1.020 224 V CA -0.809 61.346 62.300 -0.241 0.000 0.848 224 V CB 1.760 33.408 31.823 -0.292 0.000 0.990 224 V HN 0.388 nan 8.190 nan 0.000 0.430 225 V N 6.708 126.495 119.914 -0.212 0.000 2.370 225 V HA 0.198 4.043 4.120 -0.458 0.000 0.257 225 V C 0.341 176.212 176.094 -0.372 0.000 1.064 225 V CA -0.077 62.126 62.300 -0.161 0.000 0.975 225 V CB 0.439 32.300 31.823 0.062 0.000 1.067 225 V HN 0.641 nan 8.190 nan 0.000 0.485 226 L N 6.225 127.153 121.223 -0.492 0.000 2.375 226 L HA 0.296 4.361 4.340 -0.458 0.000 0.276 226 L C 0.827 177.667 176.870 -0.049 0.000 1.162 226 L CA 0.234 54.705 54.840 -0.615 0.000 0.991 226 L CB 0.065 41.527 42.059 -0.996 0.000 1.315 226 L HN 0.820 nan 8.230 nan 0.000 0.431 227 S N -0.318 115.437 115.700 0.091 0.000 2.786 227 S HA 0.403 4.598 4.470 -0.458 0.000 0.307 227 S C 0.970 175.828 174.600 0.430 0.000 1.121 227 S CA -0.560 57.815 58.200 0.292 0.000 0.975 227 S CB 1.584 64.968 63.200 0.307 0.000 1.220 227 S HN 0.355 nan 8.310 nan 0.000 0.550 228 T N 0.868 115.617 114.554 0.325 0.000 2.821 228 T HA -0.033 4.042 4.350 -0.458 0.000 0.267 228 T C 1.356 176.180 174.700 0.206 0.000 1.046 228 T CA 1.942 64.205 62.100 0.273 0.000 1.139 228 T CB -0.700 68.181 68.868 0.022 0.000 0.871 228 T HN 0.738 nan 8.240 nan 0.000 0.454 229 H N -0.058 119.125 119.070 0.187 0.000 2.421 229 H HA 0.065 4.346 4.556 -0.459 0.000 0.298 229 H C 1.822 177.249 175.328 0.166 0.000 1.087 229 H CA 1.308 57.422 56.048 0.111 0.000 1.330 229 H CB -0.377 29.383 29.762 -0.003 0.000 1.388 229 H HN 0.339 nan 8.280 nan 0.000 0.526 230 F N 0.381 120.457 119.950 0.211 0.000 2.102 230 F HA -0.193 4.059 4.527 -0.457 0.000 0.298 230 F C 1.571 177.495 175.800 0.206 0.000 1.105 230 F CA 1.213 59.314 58.000 0.168 0.000 1.239 230 F CB -0.422 38.545 39.000 -0.055 0.000 0.991 230 F HN 0.004 nan 8.300 nan 0.000 0.474 231 F N 1.010 121.270 119.950 0.517 0.000 2.171 231 F HA -0.105 4.149 4.527 -0.456 0.000 0.300 231 F C 2.241 178.171 175.800 0.216 0.000 1.090 231 F CA 1.424 59.689 58.000 0.442 0.000 1.293 231 F CB -0.932 38.376 39.000 0.514 0.000 1.013 231 F HN -0.118 nan 8.300 nan 0.000 0.486 232 K N 0.199 120.779 120.400 0.299 0.000 2.519 232 K HA -0.113 3.932 4.320 -0.458 0.000 0.196 232 K C 1.613 178.177 176.600 -0.060 0.000 1.041 232 K CA 0.506 56.878 56.287 0.142 0.000 0.954 232 K CB -0.076 32.480 32.500 0.094 0.000 0.774 232 K HN 0.154 nan 8.250 nan 0.000 0.480 233 K N 0.921 121.152 120.400 -0.281 0.000 2.439 233 K HA -0.059 3.986 4.320 -0.458 0.000 0.197 233 K C -0.279 175.793 176.600 -0.879 0.000 1.041 233 K CA 0.435 56.316 56.287 -0.677 0.000 0.970 233 K CB 0.038 31.867 32.500 -1.119 0.000 0.773 233 K HN 0.226 nan 8.250 nan 0.000 0.479 234 E N 0.245 120.082 120.200 -0.605 0.000 2.240 234 E HA -0.201 3.874 4.350 -0.458 0.000 0.194 234 E C -1.009 175.288 176.600 -0.505 0.000 1.385 234 E CA 0.172 56.289 56.400 -0.471 0.000 0.686 234 E CB -1.572 27.969 29.700 -0.264 0.000 1.125 234 E HN 0.252 nan 8.360 nan 0.000 0.359 235 W N 0.553 121.725 121.300 -0.213 0.000 2.086 235 W HA 0.340 4.733 4.660 -0.447 0.000 0.355 235 W C -1.590 174.841 176.519 -0.146 0.000 1.313 235 W CA -1.926 55.322 57.345 -0.163 0.000 1.358 235 W CB -0.203 29.165 29.460 -0.152 0.000 1.166 235 W HN 0.069 nan 8.180 nan 0.000 0.630 236 P HA 0.012 nan 4.420 nan 0.000 0.276 236 P C 0.296 177.652 177.300 0.094 0.000 1.243 236 P CA -0.142 63.007 63.100 0.082 0.000 0.768 236 P CB 1.141 32.891 31.700 0.084 0.000 0.856 237 Q N 3.451 123.282 119.800 0.052 0.000 2.291 237 Q HA -0.200 3.865 4.340 -0.458 0.000 0.206 237 Q C 1.775 177.840 176.000 0.108 0.000 0.976 237 Q CA 1.653 57.511 55.803 0.091 0.000 0.875 237 Q CB -0.308 28.477 28.738 0.078 0.000 0.927 237 Q HN 0.369 nan 8.270 nan 0.000 0.450 238 K N -0.133 120.315 120.400 0.081 0.000 2.031 238 K HA -0.139 3.906 4.320 -0.458 0.000 0.205 238 K C 1.694 178.335 176.600 0.068 0.000 1.049 238 K CA 1.392 57.721 56.287 0.071 0.000 0.939 238 K CB 0.015 32.546 32.500 0.052 0.000 0.717 238 K HN 0.250 nan 8.250 nan 0.000 0.438 239 E N 0.622 120.860 120.200 0.062 0.000 2.051 239 E HA -0.212 3.863 4.350 -0.458 0.000 0.192 239 E C 2.087 178.709 176.600 0.036 0.000 0.991 239 E CA 1.057 57.476 56.400 0.032 0.000 0.799 239 E CB -0.108 29.605 29.700 0.023 0.000 0.748 239 E HN 0.161 nan 8.360 nan 0.000 0.449 240 L N 1.782 123.068 121.223 0.105 0.000 1.989 240 L HA -0.219 3.846 4.340 -0.458 0.000 0.211 240 L C 1.753 178.758 176.870 0.226 0.000 1.071 240 L CA 1.856 56.809 54.840 0.188 0.000 0.749 240 L CB -0.316 41.930 42.059 0.311 0.000 0.890 240 L HN 0.041 nan 8.230 nan 0.000 0.431 241 D N -0.929 119.593 120.400 0.204 0.000 2.218 241 D HA -0.126 4.239 4.640 -0.458 0.000 0.204 241 D C 1.987 178.382 176.300 0.157 0.000 0.976 241 D CA 1.265 55.392 54.000 0.211 0.000 0.853 241 D CB -0.133 40.763 40.800 0.159 0.000 0.939 241 D HN 0.548 nan 8.370 nan 0.000 0.481 242 G N 0.849 109.695 108.800 0.077 0.000 2.394 242 G HA2 -0.149 3.536 3.960 -0.458 0.000 0.215 242 G HA3 -0.149 3.536 3.960 -0.458 0.000 0.215 242 G C 1.808 176.662 174.900 -0.076 0.000 1.165 242 G CA -0.057 45.052 45.100 0.016 0.000 0.784 242 G HN 0.232 nan 8.290 nan 0.000 0.535 243 L N -0.595 120.500 121.223 -0.214 0.000 2.171 243 L HA -0.153 3.913 4.340 -0.458 0.000 0.216 243 L C 1.835 178.252 176.870 -0.756 0.000 1.084 243 L CA 1.112 55.611 54.840 -0.567 0.000 0.771 243 L CB -0.337 41.159 42.059 -0.939 0.000 0.890 243 L HN 0.244 nan 8.230 nan 0.000 0.437 244 F N -1.577 118.377 119.950 0.005 0.000 2.647 244 F HA 0.184 4.438 4.527 -0.455 0.000 0.300 244 F C 1.085 176.897 175.800 0.020 0.000 1.106 244 F CA -0.811 57.192 58.000 0.005 0.000 1.313 244 F CB -0.058 38.945 39.000 0.005 0.000 1.007 244 F HN -0.021 nan 8.300 nan 0.000 0.536 245 Q N 2.013 121.870 119.800 0.094 0.000 2.332 245 Q HA 0.239 4.304 4.340 -0.458 0.000 0.263 245 Q C -0.635 175.402 176.000 0.062 0.000 0.979 245 Q CA -0.196 55.654 55.803 0.078 0.000 0.885 245 Q CB 0.864 29.630 28.738 0.047 0.000 1.218 245 Q HN 0.290 nan 8.270 nan 0.000 0.405 246 L N 3.468 124.731 121.223 0.065 0.000 2.436 246 L HA 0.237 4.302 4.340 -0.458 0.000 0.265 246 L C -0.011 176.882 176.870 0.038 0.000 1.168 246 L CA 0.404 55.277 54.840 0.055 0.000 0.815 246 L CB 0.718 42.810 42.059 0.055 0.000 1.109 246 L HN 0.728 nan 8.230 nan 0.000 0.462 247 E N 1.938 122.158 120.200 0.033 0.000 2.373 247 E HA 0.040 4.115 4.350 -0.458 0.000 0.267 247 E C 0.753 177.365 176.600 0.021 0.000 1.032 247 E CA -0.025 56.388 56.400 0.021 0.000 0.889 247 E CB 0.762 30.470 29.700 0.013 0.000 0.984 247 E HN 0.589 nan 8.360 nan 0.000 0.425 248 S N 1.226 116.935 115.700 0.015 0.000 2.571 248 S HA -0.126 4.069 4.470 -0.458 0.000 0.245 248 S C 1.610 176.218 174.600 0.014 0.000 0.976 248 S CA 1.155 59.364 58.200 0.015 0.000 0.954 248 S CB -0.107 63.100 63.200 0.011 0.000 0.756 248 S HN 0.568 nan 8.310 nan 0.000 0.535 249 S N -0.339 115.369 115.700 0.014 0.000 2.575 249 S HA 0.420 4.615 4.470 -0.458 0.000 0.215 249 S C 1.587 176.201 174.600 0.022 0.000 0.966 249 S CA 0.603 58.812 58.200 0.015 0.000 0.911 249 S CB 0.179 63.385 63.200 0.009 0.000 0.780 249 S HN 0.631 nan 8.310 nan 0.000 0.514 250 G N 1.322 110.138 108.800 0.027 0.000 2.336 250 G HA2 -0.283 3.402 3.960 -0.458 0.000 0.233 250 G HA3 -0.283 3.402 3.960 -0.458 0.000 0.233 250 G C 0.264 175.191 174.900 0.045 0.000 1.053 250 G CA -0.052 45.067 45.100 0.033 0.000 0.625 250 G HN 0.585 nan 8.290 nan 0.000 0.511 251 R N 1.602 122.131 120.500 0.048 0.000 2.623 251 R HA 0.545 4.610 4.340 -0.458 0.000 0.271 251 R C 0.224 176.574 176.300 0.084 0.000 1.043 251 R CA 0.655 56.800 56.100 0.074 0.000 1.083 251 R CB 0.555 30.888 30.300 0.056 0.000 0.974 251 R HN 0.285 nan 8.270 nan 0.000 0.436 252 S N 3.046 118.828 115.700 0.137 0.000 2.429 252 S HA 0.359 4.554 4.470 -0.458 0.000 0.302 252 S C 0.707 175.439 174.600 0.219 0.000 1.115 252 S CA -0.794 57.492 58.200 0.144 0.000 1.095 252 S CB 1.635 64.913 63.200 0.131 0.000 0.987 252 S HN 0.493 nan 8.310 nan 0.000 0.474 253 R N 1.651 122.230 120.500 0.131 0.000 2.175 253 R HA 0.327 4.392 4.340 -0.458 0.000 0.202 253 R C -0.004 176.386 176.300 0.151 0.000 1.018 253 R CA 0.598 56.769 56.100 0.119 0.000 1.029 253 R CB 0.215 30.510 30.300 -0.008 0.000 0.959 253 R HN 0.509 nan 8.270 nan 0.000 0.480 254 I N 2.882 123.495 120.570 0.072 0.000 2.359 254 I HA 0.224 4.119 4.170 -0.458 0.000 0.284 254 I C -0.732 175.435 176.117 0.083 0.000 1.018 254 I CA -0.465 60.830 61.300 -0.008 0.000 1.173 254 I CB 1.407 39.311 38.000 -0.161 0.000 1.326 254 I HN -0.061 nan 8.210 nan 0.000 0.462 255 L N 9.015 130.283 121.223 0.076 0.000 2.264 255 L HA 0.479 4.544 4.340 -0.458 0.000 0.289 255 L C -2.267 174.678 176.870 0.125 0.000 1.044 255 L CA -1.755 53.162 54.840 0.127 0.000 0.807 255 L CB 0.940 43.100 42.059 0.169 0.000 1.192 255 L HN 0.297 nan 8.230 nan 0.000 0.425 256 P HA 0.377 nan 4.420 nan 0.000 0.286 256 P C -0.829 176.428 177.300 -0.072 0.000 1.261 256 P CA -0.351 62.709 63.100 -0.067 0.000 0.821 256 P CB 1.976 33.423 31.700 -0.423 0.000 1.013 257 I N 2.637 123.125 120.570 -0.137 0.000 2.439 257 I HA 0.276 4.171 4.170 -0.458 0.000 0.285 257 I C -0.257 175.790 176.117 -0.116 0.000 1.021 257 I CA -0.732 60.576 61.300 0.014 0.000 1.091 257 I CB 1.222 39.273 38.000 0.086 0.000 1.242 257 I HN 0.275 nan 8.210 nan 0.000 0.439 258 W N 4.914 126.237 121.300 0.039 0.000 2.238 258 W HA 0.271 4.661 4.660 -0.451 0.000 0.321 258 W C 0.249 176.793 176.519 0.040 0.000 1.293 258 W CA 0.204 57.570 57.345 0.035 0.000 1.204 258 W CB 0.388 29.865 29.460 0.028 0.000 1.167 258 W HN 0.414 nan 8.180 nan 0.000 0.553 259 H N 2.807 121.949 119.070 0.119 0.000 3.108 259 H HA 0.203 4.485 4.556 -0.456 0.000 0.329 259 H C -0.367 174.962 175.328 0.002 0.000 0.978 259 H CA -1.429 54.566 56.048 -0.089 0.000 1.413 259 H CB 0.550 30.068 29.762 -0.407 0.000 1.670 259 H HN 0.502 nan 8.280 nan 0.000 0.512 260 K N 2.536 122.716 120.400 -0.367 0.000 3.278 260 K HA -0.136 3.909 4.320 -0.458 0.000 0.270 260 K C -0.534 176.016 176.600 -0.083 0.000 0.955 260 K CA 1.086 57.202 56.287 -0.285 0.000 0.723 260 K CB -1.729 30.496 32.500 -0.458 0.000 1.382 260 K HN 0.342 nan 8.250 nan 0.000 0.461 261 V N -3.273 116.647 119.914 0.010 0.000 2.960 261 V HA 0.715 4.560 4.120 -0.458 0.000 0.315 261 V C 0.021 176.093 176.094 -0.035 0.000 1.087 261 V CA -0.863 61.468 62.300 0.052 0.000 0.982 261 V CB 2.154 34.115 31.823 0.229 0.000 1.039 261 V HN 0.191 nan 8.190 nan 0.000 0.437 262 S N 0.813 116.475 115.700 -0.063 0.000 2.489 262 S HA 0.396 4.591 4.470 -0.458 0.000 0.291 262 S C 0.737 175.243 174.600 -0.157 0.000 1.151 262 S CA -0.346 57.790 58.200 -0.107 0.000 1.082 262 S CB 1.492 64.636 63.200 -0.095 0.000 1.019 262 S HN 1.000 nan 8.310 nan 0.000 0.492 263 K N 2.790 123.073 120.400 -0.195 0.000 2.002 263 K HA -0.121 3.924 4.320 -0.458 0.000 0.209 263 K C 0.914 177.396 176.600 -0.197 0.000 1.048 263 K CA 1.967 58.108 56.287 -0.244 0.000 0.930 263 K CB -0.214 32.144 32.500 -0.236 0.000 0.714 263 K HN 0.695 nan 8.250 nan 0.000 0.438 264 D N 0.486 120.793 120.400 -0.155 0.000 2.144 264 D HA -0.172 4.193 4.640 -0.458 0.000 0.199 264 D C 1.675 177.884 176.300 -0.150 0.000 0.984 264 D CA 1.063 54.981 54.000 -0.136 0.000 0.834 264 D CB 0.010 40.745 40.800 -0.108 0.000 0.955 264 D HN 0.414 nan 8.370 nan 0.000 0.465 265 E N 0.040 120.150 120.200 -0.150 0.000 2.268 265 E HA -0.079 3.996 4.350 -0.458 0.000 0.195 265 E C 1.232 177.699 176.600 -0.222 0.000 0.995 265 E CA 0.299 56.605 56.400 -0.156 0.000 0.836 265 E CB 0.433 30.062 29.700 -0.118 0.000 0.763 265 E HN -0.050 nan 8.360 nan 0.000 0.491 266 V N -0.301 119.456 119.914 -0.260 0.000 3.159 266 V HA 0.314 4.159 4.120 -0.458 0.000 0.333 266 V C 1.066 176.940 176.094 -0.367 0.000 1.424 266 V CA 0.652 62.715 62.300 -0.395 0.000 1.125 266 V CB 0.595 32.127 31.823 -0.485 0.000 1.075 266 V HN 0.302 nan 8.190 nan 0.000 0.482 267 A N -0.253 122.411 122.820 -0.260 0.000 2.015 267 A HA -0.086 3.959 4.320 -0.458 0.000 0.219 267 A C 2.222 179.735 177.584 -0.119 0.000 1.163 267 A CA 2.028 53.964 52.037 -0.169 0.000 0.646 267 A CB -0.258 18.662 19.000 -0.134 0.000 0.806 267 A HN 0.545 nan 8.150 nan 0.000 0.448 268 S N -1.011 114.562 115.700 -0.211 0.000 2.481 268 S HA 0.044 4.240 4.470 -0.458 0.000 0.231 268 S C 0.610 175.348 174.600 0.230 0.000 0.996 268 S CA 0.757 58.898 58.200 -0.097 0.000 0.942 268 S CB -0.249 62.797 63.200 -0.257 0.000 0.768 268 S HN 0.587 nan 8.310 nan 0.000 0.520 269 F N 0.576 120.514 119.950 -0.020 0.000 2.746 269 F HA 0.411 4.663 4.527 -0.459 0.000 0.320 269 F C 1.006 176.877 175.800 0.118 0.000 1.097 269 F CA -1.403 56.645 58.000 0.080 0.000 1.195 269 F CB -0.812 38.281 39.000 0.156 0.000 1.056 269 F HN -0.074 nan 8.300 nan 0.000 0.562 270 S N 5.131 120.933 115.700 0.171 0.000 2.555 270 S HA 0.122 4.317 4.470 -0.458 0.000 0.293 270 S C -2.127 172.657 174.600 0.307 0.000 1.248 270 S CA -0.898 57.445 58.200 0.238 0.000 1.096 270 S CB 0.024 63.289 63.200 0.107 0.000 0.881 270 S HN -0.032 nan 8.310 nan 0.000 0.498 271 P HA 0.184 nan 4.420 nan 0.000 0.278 271 P C -0.448 176.981 177.300 0.214 0.000 1.238 271 P CA -0.477 62.814 63.100 0.317 0.000 0.794 271 P CB 0.538 32.484 31.700 0.410 0.000 0.955 272 T N 1.331 116.005 114.554 0.200 0.000 2.750 272 T HA 0.461 4.536 4.350 -0.458 0.000 0.286 272 T C 0.605 175.402 174.700 0.162 0.000 0.911 272 T CA -0.443 61.747 62.100 0.149 0.000 1.130 272 T CB -0.652 68.294 68.868 0.130 0.000 0.873 272 T HN 0.463 nan 8.240 nan 0.000 0.536 273 M N 2.094 121.757 119.600 0.105 0.000 2.788 273 M HA 0.877 5.082 4.480 -0.458 0.000 0.291 273 M C 0.304 176.650 176.300 0.077 0.000 1.213 273 M CA -1.546 53.818 55.300 0.106 0.000 0.768 273 M CB 1.055 33.622 32.600 -0.056 0.000 1.766 273 M HN 0.472 nan 8.290 nan 0.000 0.460 274 A N 0.231 123.097 122.820 0.076 0.000 2.307 274 A HA 0.222 4.267 4.320 -0.458 0.000 0.271 274 A C -0.550 177.047 177.584 0.023 0.000 1.188 274 A CA -0.124 51.943 52.037 0.049 0.000 0.810 274 A CB -0.274 18.755 19.000 0.047 0.000 1.123 274 A HN 0.828 nan 8.150 nan 0.000 0.509 275 D N 0.147 120.554 120.400 0.011 0.000 2.313 275 D HA 0.335 4.700 4.640 -0.458 0.000 0.239 275 D C -0.234 176.053 176.300 -0.020 0.000 1.142 275 D CA -0.150 53.849 54.000 -0.002 0.000 0.847 275 D CB 1.254 42.053 40.800 -0.001 0.000 1.082 275 D HN 0.519 nan 8.370 nan 0.000 0.480 276 K N 1.095 121.478 120.400 -0.028 0.000 3.148 276 K HA -0.204 3.841 4.320 -0.458 0.000 0.267 276 K C 0.296 176.842 176.600 -0.091 0.000 0.996 276 K CA 0.080 56.337 56.287 -0.051 0.000 0.737 276 K CB -1.344 31.127 32.500 -0.048 0.000 1.308 276 K HN 0.447 nan 8.250 nan 0.000 0.470 277 L N -1.601 119.571 121.223 -0.086 0.000 2.554 277 L HA 0.459 4.524 4.340 -0.458 0.000 0.225 277 L C 0.598 177.329 176.870 -0.231 0.000 1.104 277 L CA 0.885 55.647 54.840 -0.131 0.000 0.866 277 L CB 0.267 42.298 42.059 -0.046 0.000 1.047 277 L HN 0.291 nan 8.230 nan 0.000 0.468 278 A N -0.919 121.802 122.820 -0.166 0.000 2.282 278 A HA 0.596 4.641 4.320 -0.458 0.000 0.319 278 A C -0.835 176.633 177.584 -0.193 0.000 1.121 278 A CA -0.453 51.498 52.037 -0.143 0.000 0.836 278 A CB 0.249 19.311 19.000 0.102 0.000 1.146 278 A HN 0.137 nan 8.150 nan 0.000 0.494 279 F N 0.711 120.711 119.950 0.083 0.000 2.411 279 F HA 0.524 4.769 4.527 -0.471 0.000 0.324 279 F C 0.719 176.622 175.800 0.172 0.000 1.086 279 F CA -0.388 57.665 58.000 0.088 0.000 1.028 279 F CB 1.313 40.337 39.000 0.041 0.000 1.284 279 F HN 0.537 nan 8.300 nan 0.000 0.501 280 N N -0.376 118.535 118.700 0.350 0.000 2.519 280 N HA 0.069 4.534 4.740 -0.458 0.000 0.291 280 N C 0.197 175.823 175.510 0.195 0.000 1.107 280 N CA -0.088 53.125 53.050 0.272 0.000 0.904 280 N CB 1.622 40.215 38.487 0.177 0.000 1.500 280 N HN 0.668 nan 8.380 nan 0.000 0.510 281 T N -0.686 113.975 114.554 0.177 0.000 3.155 281 T HA -0.024 4.051 4.350 -0.458 0.000 0.264 281 T C 1.369 176.130 174.700 0.103 0.000 1.160 281 T CA 0.862 63.051 62.100 0.148 0.000 1.075 281 T CB 0.069 69.045 68.868 0.181 0.000 0.921 281 T HN 0.246 nan 8.240 nan 0.000 0.533 282 S N 1.388 117.136 115.700 0.079 0.000 2.470 282 S HA 0.020 4.215 4.470 -0.458 0.000 0.225 282 S C 2.184 176.806 174.600 0.036 0.000 1.006 282 S CA 1.118 59.339 58.200 0.036 0.000 0.934 282 S CB -0.162 63.041 63.200 0.006 0.000 0.778 282 S HN 0.917 nan 8.310 nan 0.000 0.517 283 T N -1.517 113.071 114.554 0.057 0.000 2.985 283 T HA 0.396 4.471 4.350 -0.458 0.000 0.254 283 T C 0.245 174.983 174.700 0.064 0.000 1.021 283 T CA -0.223 61.906 62.100 0.050 0.000 0.957 283 T CB 0.347 69.243 68.868 0.046 0.000 1.047 283 T HN 0.020 nan 8.240 nan 0.000 0.511 284 K N 1.486 121.936 120.400 0.084 0.000 2.527 284 K HA 0.549 4.594 4.320 -0.458 0.000 0.260 284 K C -0.770 175.874 176.600 0.073 0.000 0.937 284 K CA -0.687 55.648 56.287 0.079 0.000 0.826 284 K CB 2.480 35.045 32.500 0.108 0.000 1.359 284 K HN 0.248 nan 8.250 nan 0.000 0.434 285 S N -0.224 115.505 115.700 0.050 0.000 2.669 285 S HA 0.177 4.372 4.470 -0.458 0.000 0.270 285 S C 1.351 175.967 174.600 0.026 0.000 1.225 285 S CA -0.839 57.390 58.200 0.047 0.000 0.991 285 S CB 1.172 64.390 63.200 0.030 0.000 0.987 285 S HN 0.300 nan 8.310 nan 0.000 0.552 286 V N 1.250 121.180 119.914 0.027 0.000 2.332 286 V HA -0.190 3.655 4.120 -0.458 0.000 0.248 286 V C 2.219 178.267 176.094 -0.078 0.000 1.055 286 V CA 2.291 64.572 62.300 -0.032 0.000 1.038 286 V CB -1.001 30.788 31.823 -0.057 0.000 0.651 286 V HN 0.836 nan 8.190 nan 0.000 0.450 287 D N -0.119 120.251 120.400 -0.050 0.000 2.092 287 D HA -0.174 4.191 4.640 -0.458 0.000 0.193 287 D C 2.212 178.476 176.300 -0.059 0.000 0.994 287 D CA 1.512 55.480 54.000 -0.054 0.000 0.828 287 D CB -0.222 40.560 40.800 -0.030 0.000 0.963 287 D HN 0.577 nan 8.370 nan 0.000 0.450 288 E N 0.349 120.527 120.200 -0.037 0.000 2.070 288 E HA -0.165 3.910 4.350 -0.458 0.000 0.197 288 E C 2.411 178.972 176.600 -0.066 0.000 1.004 288 E CA 0.736 57.120 56.400 -0.025 0.000 0.805 288 E CB -0.148 29.558 29.700 0.010 0.000 0.744 288 E HN 0.344 nan 8.360 nan 0.000 0.451 289 I N 0.663 121.153 120.570 -0.133 0.000 2.315 289 I HA -0.223 3.672 4.170 -0.458 0.000 0.248 289 I C 2.349 178.226 176.117 -0.400 0.000 1.117 289 I CA 0.689 61.770 61.300 -0.365 0.000 1.404 289 I CB -0.207 37.535 38.000 -0.430 0.000 1.071 289 I HN -0.022 nan 8.210 nan 0.000 0.419 290 V N 1.083 120.844 119.914 -0.255 0.000 2.515 290 V HA -0.230 3.615 4.120 -0.458 0.000 0.250 290 V C 2.720 178.723 176.094 -0.152 0.000 1.058 290 V CA 1.798 63.970 62.300 -0.214 0.000 1.064 290 V CB -0.838 30.889 31.823 -0.160 0.000 0.675 290 V HN 0.476 nan 8.190 nan 0.000 0.461 291 A N 0.050 122.804 122.820 -0.110 0.000 1.902 291 A HA -0.231 3.814 4.320 -0.458 0.000 0.217 291 A C 1.988 179.539 177.584 -0.055 0.000 1.181 291 A CA 2.021 54.019 52.037 -0.065 0.000 0.623 291 A CB -0.577 18.402 19.000 -0.036 0.000 0.818 291 A HN 0.519 nan 8.150 nan 0.000 0.443 292 D N 0.037 120.406 120.400 -0.052 0.000 2.097 292 D HA -0.103 4.262 4.640 -0.458 0.000 0.195 292 D C 1.935 178.230 176.300 -0.008 0.000 0.989 292 D CA 0.956 54.974 54.000 0.029 0.000 0.827 292 D CB -0.416 40.506 40.800 0.203 0.000 0.966 292 D HN 0.411 nan 8.370 nan 0.000 0.456 293 L N 0.110 121.249 121.223 -0.140 0.000 2.042 293 L HA -0.180 3.885 4.340 -0.458 0.000 0.210 293 L C 2.409 179.183 176.870 -0.159 0.000 1.076 293 L CA 0.770 55.505 54.840 -0.174 0.000 0.749 293 L CB -0.242 41.649 42.059 -0.279 0.000 0.893 293 L HN 0.067 nan 8.230 nan 0.000 0.432 294 M N -0.830 118.697 119.600 -0.120 0.000 2.159 294 M HA -0.156 4.049 4.480 -0.458 0.000 0.263 294 M C 2.576 178.836 176.300 -0.067 0.000 1.063 294 M CA 1.872 57.120 55.300 -0.087 0.000 1.110 294 M CB -1.420 31.142 32.600 -0.062 0.000 1.374 294 M HN 0.292 nan 8.290 nan 0.000 0.411 295 A N 0.457 123.247 122.820 -0.049 0.000 1.908 295 A HA -0.154 3.891 4.320 -0.458 0.000 0.218 295 A C 2.253 179.813 177.584 -0.041 0.000 1.181 295 A CA 1.521 53.542 52.037 -0.026 0.000 0.627 295 A CB -0.891 18.107 19.000 -0.003 0.000 0.818 295 A HN 0.482 nan 8.150 nan 0.000 0.445 296 I N -0.478 120.040 120.570 -0.087 0.000 2.394 296 I HA -0.190 3.705 4.170 -0.458 0.000 0.251 296 I C 1.937 177.906 176.117 -0.247 0.000 1.136 296 I CA 1.035 62.237 61.300 -0.164 0.000 1.425 296 I CB -0.214 37.633 38.000 -0.256 0.000 1.079 296 I HN 0.292 nan 8.210 nan 0.000 0.425 297 I N 0.059 120.492 120.570 -0.228 0.000 2.928 297 I HA -0.087 3.808 4.170 -0.458 0.000 0.266 297 I C 1.312 177.460 176.117 0.052 0.000 1.234 297 I CA 0.522 61.765 61.300 -0.095 0.000 1.483 297 I CB -0.156 37.804 38.000 -0.066 0.000 1.097 297 I HN 0.143 nan 8.210 nan 0.000 0.455 298 R N 0.000 120.512 120.500 0.019 0.000 2.786 298 R HA 0.000 4.065 4.340 -0.458 0.000 0.208 298 R CA 0.000 56.123 56.100 0.038 0.000 0.921 298 R CB 0.000 30.310 30.300 0.016 0.000 0.687 298 R HN 0.000 nan 8.270 nan 0.000 0.535